MMsINC Database Search


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MMsINC code: MMs00334080

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₃

SMILES:

Clc1cc(NC(=O)c2ccccc2)ccc1N1CCN(CC1)C(=O)c1occc1

InChI:

InChI=1/C22H20ClN3O3/c23-18-15-17(24-21(27)16-5-2-1-3-6-16)8-9-19(18)25-10-12-26(13-11-25)22(28)20-7-4-14-29-20/h1-9,14-15H,10-13H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.093 kcal/mol

Physical Properties
Molecular Weight: 409.873 g/mol	logS: -5.75146	SlogP: 4.1477	Reactive groups: 0

Topological Properties
Globularity: 0.0548636	Sterimol/B1: 3.36344	Sterimol/B2: 4.12538	Sterimol/B3: 4.92588
Sterimol/B4: 6.31176	Sterimol/L: 21.4743

Surface and Volume Properties
Accessible surface: 676.003	Positive charged surface: 372.942	Negative charged surface: 303.061	Volume: 374.125
Hydrophobic surface: 589.478	Hydrophilic surface: 86.525

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.